GENERAL INFO

Title: 000223119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -736.358634383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9156 -0.0071 -1.3179 1.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1929 -80.6007 -84.7824 0.0248 6.6799 -0.0162

JOB |

Energies

Energy Value Units
SCF Done: -736.358638354 Eh
Zero-point correction 0.176521 Eh
Thermal correction to Energy 0.189772 Eh
Thermal correction to Enthalpy 0.190716 Eh
Thermal correction to Gibbs Free Energy 0.136454 Eh
Sum of electronic and zero-point Energies -736.182117 Eh
Sum of electronic and thermal Energies -736.168867 Eh
Sum of electronic and thermal Enthalpies -736.167922 Eh
Sum of electronic and thermal Free Energies -736.222185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9349 -0.0087 1.3044 1.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9934 -80.6008 -85.0057 -0.0330 6.4996 0.0207

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